CID 385572

Nsc676862

Structural Information

Molecular Formula
C45H61N3O5
SMILES
CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C45H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-32-46-42-31-33-48(44(50)47-42)43-34-40(49)41(53-43)35-52-45(36-23-18-16-19-24-36,37-25-20-17-21-26-37)38-27-29-39(51-2)30-28-38/h16-21,23-31,33,40-41,43,49H,3-15,22,32,34-35H2,1-2H3,(H,46,47,50)
InChIKey
BZTJHVJBIGIAIC-UHFFFAOYSA-N
Compound name
4-(hexadecylamino)-1-[4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.4611 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.46838 281.9
[M+Na]+ 746.45032 278.1
[M-H]- 722.45382 290.6
[M+NH4]+ 741.49492 274.1
[M+K]+ 762.42426 271.4
[M+H-H2O]+ 706.45836 265.7
[M+HCOO]- 768.45930 291.7
[M+CH3COO]- 782.47495 283.3
[M+Na-2H]- 744.43577 275.2
[M]+ 723.46055 286.6
[M]- 723.46165 286.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.